3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid

C19H21NO3S — CID 74221856

IUPAC3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc(SCC3CC3)n2)cc1
InChIInChI=1S/C19H21NO3S/c21-19(22)11-8-14-6-9-17(10-7-14)23-12-16-2-1-3-18(20-16)24-13-15-4-5-15/h1-3,6-7,9-10,15H,4-5,8,11-13H2,(H,21,22)
InChIKeyMITQKFXACUCWSP-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.18
Rot. Bonds9

About 3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid

3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid (PubChem CID 74221856) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid
PubChem CID74221856
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc(SCC3CC3)n2)cc1
InChIInChI=1S/C19H21NO3S/c21-19(22)11-8-14-6-9-17(10-7-14)23-12-16-2-1-3-18(20-16)24-13-15-4-5-15/h1-3,6-7,9-10,15H,4-5,8,11-13H2,(H,21,22)
InChIKeyMITQKFXACUCWSP-UHFFFAOYSA-N
XLogP4.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180
ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid
CID 142004811
3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid
CID 74222445
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
6-[(4-propylphenoxy)methyl]pyridine-2-carboxylic acid
CID 106903358
4-[4-(cyclopropylmethylsulfanyl)phenyl]butanoic acid
CID 117379774
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480413
[6-[(4-propylphenoxy)methyl]-2-pyridinyl]methanamine
CID 106908300

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid (CID 74221856) is 3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccc(SCC3CC3)n2)cc1.
What is the InChIKey of 3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid?
The InChIKey is MITQKFXACUCWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c21-19(22)11-8-14-6-9-17(10-7-14)23-12-16-2-1-3-18(20-16)24-13-15-4-5-15/h1-3,6-7,9-10,15H,4-5,8,11-13H2,(H,21,22).
What are the key properties of 3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid?
3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid has a molecular weight of 343.45 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 74221856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).